2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid

C33H22ClN3O8 — CID 24872018

IUPAC2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid
SMILESCOC(=O)c1ccc2cccc(NCc3c(N)ccc4c(-c5cc(C(=O)O)ccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C33H22ClN3O8/c1-44-33(43)25-10-6-15-3-2-4-24(29(15)37-25)36-14-21-23(35)9-8-18-28(19-11-16(31(39)40)5-7-17(19)32(41)42)20-12-22(34)26(38)13-27(20)45-30(18)21/h2-13,36H,14,35H2,1H3,(H,39,40)(H,41,42)
InChIKeyMWZFMHQPOUWANH-UHFFFAOYSA-N
MW624.01 g/mol
LogP6.14
Rot. Bonds7

About 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid

2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid (PubChem CID 24872018) has the molecular formula C33H22ClN3O8 and a molecular weight of 624.01 g/mol. Its IUPAC name is 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid
PubChem CID24872018
Molecular FormulaC33H22ClN3O8
Molecular Weight624.01 g/mol
Exact Mass623.11
IUPAC Name2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid
SMILESCOC(=O)c1ccc2cccc(NCc3c(N)ccc4c(-c5cc(C(=O)O)ccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C33H22ClN3O8/c1-44-33(43)25-10-6-15-3-2-4-24(29(15)37-25)36-14-21-23(35)9-8-18-28(19-11-16(31(39)40)5-7-17(19)32(41)42)20-12-22(34)26(38)13-27(20)45-30(18)21/h2-13,36H,14,35H2,1H3,(H,39,40)(H,41,42)
InChIKeyMWZFMHQPOUWANH-UHFFFAOYSA-N
XLogP6.14
TPSA182.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid (CID 24872018) is 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid is COC(=O)c1ccc2cccc(NCc3c(N)ccc4c(-c5cc(C(=O)O)ccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
The InChIKey is MWZFMHQPOUWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClN3O8/c1-44-33(43)25-10-6-15-3-2-4-24(29(15)37-25)36-14-21-23(35)9-8-18-28(19-11-16(31(39)40)5-7-17(19)32(41)42)20-12-22(34)26(38)13-27(20)45-30(18)21/h2-13,36H,14,35H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid has a molecular weight of 624.01 g/mol, XLogP of 6.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-chloro-5-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 24872018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).